Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : LCL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1
2 InChIKey InChI 1.03 WIIZWVCIJKGZOK-IUCAKERBSA-N
3 SMILES ACDLabs 12.01 O=[N+]([O-])c1ccc(cc1)C(O)C(NC(=O)C(Cl)Cl)CO
4 SMILES CACTVS 3.370 OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(cc1)[N+]([O-])=O
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
6 Canonical SMILES CACTVS 3.370 OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc(cc1)[N+]([O-])=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1[C@@H]([C@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]